Diazene, a Potential New Hydrogen Bond Donor and Acceptor with Blue-Shifted N-H Stretching Modes: A Theoretical Study

被引：0

作者：

Karpfen, A. ^{[1
]}

Liedl, E. ^{[1
]}

Wolschann, P. ^{[1
]}

机构：

[1] Univ Vienna, Inst Theoret Chem, A-1090 Vienna, Austria

来源：

POLISH JOURNAL OF CHEMISTRY | 2009年 / 83卷 / 05期

关键词：

blue-shift; hydrogen bond; diazene; MP2; N-H stretch; DENSITY-FUNCTIONAL THEORY; DOT-O INTERACTION; FLUORIDE CLUSTERS; AB-INITIO; COMPLEXES; IMPROPER; ISOMERIZATION; FORMALDEHYDE; ORIGIN; AL;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structure and vibrational spectra of hydrogen-bonded complexes formed between trans-HNNH (diazene or diimide) and the fluoromethanes CH3F, CH2F2, and CHF3 are studied at the MP2/6-311++G(2d,2p) level. For each fluoromethane, complex structures were detected in which diazene plays either the role of a hydrogen bond donor or a hydrogen bond acceptor. In addition to the well-known blue shifts of the fluoromethane C-H stretching frequencies, blue-shifted N-H stretching frequencies are predicted for the diazene molecule, irrespective of whether HNNH acts as donor or acceptor. It is shown that this finding can be interpreted as a consequence of the negative intramolecular coupling (NIC) between N-N and N-H stretching degrees of freedom in the isolated HNNH molecule which, upon complex formation, leads to a negative intramolecular response (NIR).

引用

页码：933 / 942

页数：10

共 38 条

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